1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine

C17H19F4N3 — CID 659893

IUPAC1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine
SMILESCc1cc(C)n(-c2c(F)c(F)c(CN3CCCCC3)c(F)c2F)n1
InChIInChI=1S/C17H19F4N3/c1-10-8-11(2)24(22-10)17-15(20)13(18)12(14(19)16(17)21)9-23-6-4-3-5-7-23/h8H,3-7,9H2,1-2H3
InChIKeyLDGPWKHEEFQZBY-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.03
Rot. Bonds3

About 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine

1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine (PubChem CID 659893) has the molecular formula C17H19F4N3 and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine
PubChem CID659893
Molecular FormulaC17H19F4N3
Molecular Weight341.35 g/mol
Exact Mass341.15
IUPAC Name1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine
SMILESCc1cc(C)n(-c2c(F)c(F)c(CN3CCCCC3)c(F)c2F)n1
InChIInChI=1S/C17H19F4N3/c1-10-8-11(2)24(22-10)17-15(20)13(18)12(14(19)16(17)21)9-23-6-4-3-5-7-23/h8H,3-7,9H2,1-2H3
InChIKeyLDGPWKHEEFQZBY-UHFFFAOYSA-N
XLogP4.03
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine?
The IUPAC name of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine (CID 659893) is 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine is Cc1cc(C)n(-c2c(F)c(F)c(CN3CCCCC3)c(F)c2F)n1.
What is the InChIKey of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine?
The InChIKey is LDGPWKHEEFQZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3/c1-10-8-11(2)24(22-10)17-15(20)13(18)12(14(19)16(17)21)9-23-6-4-3-5-7-23/h8H,3-7,9H2,1-2H3.
What are the key properties of 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine?
1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine has a molecular weight of 341.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]piperidine is sourced from PubChem (CID 659893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).